1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methylphenyl)piperazine

C18H20ClFN2 — CID 782216

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methylphenyl)piperazine
SMILESCc1ccc(N2CCN(Cc3c(F)cccc3Cl)CC2)cc1
InChIInChI=1S/C18H20ClFN2/c1-14-5-7-15(8-6-14)22-11-9-21(10-12-22)13-16-17(19)3-2-4-18(16)20/h2-8H,9-13H2,1H3
InChIKeyLZCZWRJLGJPLOD-UHFFFAOYSA-N
MW318.82 g/mol
LogP4.11
Rot. Bonds3

About 1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methylphenyl)piperazine

1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methylphenyl)piperazine (PubChem CID 782216) has the molecular formula C18H20ClFN2 and a molecular weight of 318.82 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methylphenyl)piperazine.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methylphenyl)piperazine
PubChem CID782216
Molecular FormulaC18H20ClFN2
Molecular Weight318.82 g/mol
Exact Mass318.13
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methylphenyl)piperazine
SMILESCc1ccc(N2CCN(Cc3c(F)cccc3Cl)CC2)cc1
InChIInChI=1S/C18H20ClFN2/c1-14-5-7-15(8-6-14)22-11-9-21(10-12-22)13-16-17(19)3-2-4-18(16)20/h2-8H,9-13H2,1H3
InChIKeyLZCZWRJLGJPLOD-UHFFFAOYSA-N
XLogP4.11
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.82
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methylphenyl)piperazine?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methylphenyl)piperazine (CID 782216) is 1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methylphenyl)piperazine.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methylphenyl)piperazine?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methylphenyl)piperazine is Cc1ccc(N2CCN(Cc3c(F)cccc3Cl)CC2)cc1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methylphenyl)piperazine?
The InChIKey is LZCZWRJLGJPLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2/c1-14-5-7-15(8-6-14)22-11-9-21(10-12-22)13-16-17(19)3-2-4-18(16)20/h2-8H,9-13H2,1H3.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methylphenyl)piperazine?
1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methylphenyl)piperazine has a molecular weight of 318.82 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methylphenyl)piperazine is sourced from PubChem (CID 782216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).